12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

C20H21N5O5S2 — CID 136637225

IUPAC12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
SMILESO=C(CSc1nnc2[nH]c(=O)c3c(n12)CCC3)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21N5O5S2/c26-17(13-3-1-4-14(11-13)32(28,29)24-7-9-30-10-8-24)12-31-20-23-22-19-21-18(27)15-5-2-6-16(15)25(19)20/h1,3-4,11H,2,5-10,12H2,(H,21,22,27)
InChIKeyCGIUHCLLPBEESU-UHFFFAOYSA-N
MW475.55 g/mol
LogP0.90
Rot. Bonds6

About 12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (PubChem CID 136637225) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.

Molecular Properties

Compound Name12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
PubChem CID136637225
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC Name12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
SMILESO=C(CSc1nnc2[nH]c(=O)c3c(n12)CCC3)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21N5O5S2/c26-17(13-3-1-4-14(11-13)32(28,29)24-7-9-30-10-8-24)12-31-20-23-22-19-21-18(27)15-5-2-6-16(15)25(19)20/h1,3-4,11H,2,5-10,12H2,(H,21,22,27)
InChIKeyCGIUHCLLPBEESU-UHFFFAOYSA-N
XLogP0.90
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one with MolForge

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Related Compounds

(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2679308
2-(2,6-dimethylanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824761
morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019
2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2478507
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 2537618
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
2-(4-morpholin-4-ylsulfonylanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828945
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 42964870
1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829610
[2-(3-fluorophenyl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 8666849
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267

Frequently Asked Questions

What is the IUPAC name of 12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The IUPAC name of 12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (CID 136637225) is 12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.
What is the SMILES notation for 12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The canonical SMILES for 12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is O=C(CSc1nnc2[nH]c(=O)c3c(n12)CCC3)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The InChIKey is CGIUHCLLPBEESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c26-17(13-3-1-4-14(11-13)32(28,29)24-7-9-30-10-8-24)12-31-20-23-22-19-21-18(27)15-5-2-6-16(15)25(19)20/h1,3-4,11H,2,5-10,12H2,(H,21,22,27).
What are the key properties of 12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one has a molecular weight of 475.55 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is sourced from PubChem (CID 136637225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).